(3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid

C66H90N14O16S2 — CID 165376539

About (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 165376539) has the molecular formula C66H90N14O16S2 and a molecular weight of 1399.66 g/mol. Its IUPAC name is (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 165376539
• Molecular Formula: C66H90N14O16S2
• Molecular Weight: 1399.66 g/mol
• Exact Mass: 1398.61
• IUPAC Name: (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C66H90N14O16S2/c1-3-4-6-23-52(82)72-49-37-98-35-42-18-9-17-41(29-42)34-97-36-48(61(92)76-47(32-54(85)86)58(89)71-33-40-16-10-19-43(30-40)57(88)73-44(56(67)87)20-11-26-70-66(68)69)77-60(91)46(31-39-14-7-5-8-15-39)75-59(90)45(24-25-53(83)84)74-63(94)55(38(2)81)78-62(93)50-21-12-27-79(50)65(96)51-22-13-28-80(51)64(49)95/h5,7-10,14-19,29-30,38,44-51,55,81H,3-4,6,11-13,20-28,31-37H2,1-2H3,(H2,67,87)(H,71,89)(H,72,82)(H,73,88)(H,74,94)(H,75,90)(H,76,92)(H,77,91)(H,78,93)(H,83,84)(H,85,86)(H4,68,69,70)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,55+/m1/s1
• InChIKey: WYIABVHEXRREIV-LXPBKCAOSA-N
• XLogP: -0.45
• TPSA: 475.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.66
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid (CID 165376539) is (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid is CCCCCC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is WYIABVHEXRREIV-LXPBKCAOSA-N. The full InChI is InChI=1S/C66H90N14O16S2/c1-3-4-6-23-52(82)72-49-37-98-35-42-18-9-17-41(29-42)34-97-36-48(61(92)76-47(32-54(85)86)58(89)71-33-40-16-10-19-43(30-40)57(88)73-44(56(67)87)20-11-26-70-66(68)69)77-60(91)46(31-39-14-7-5-8-15-39)75-59(90)45(24-25-53(83)84)74-63(94)55(38(2)81)78-62(93)50-21-12-27-79(50)65(96)51-22-13-28-80(51)64(49)95/h5,7-10,14-19,29-30,38,44-51,55,81H,3-4,6,11-13,20-28,31-37H2,1-2H3,(H2,67,87)(H,71,89)(H,72,82)(H,73,88)(H,74,94)(H,75,90)(H,76,92)(H,77,91)(H,78,93)(H,83,84)(H,85,86)(H4,68,69,70)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,55+/m1/s1.

What are the key properties of (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid?

(3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1399.66 g/mol, XLogP of -0.45, 25 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165376539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).